Difference between revisions of "Eel freq out"
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(Created page with "<code>eel_freq_out</code> sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. Firs...") |
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| − | <code>eel_freq_out</code> sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. First line in the output will have names of columns and in the following lines there will be | + | <code>eel_freq_out</code> sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. First line in the output will have names of columns and in the following lines there will be five columns of data: time in fs units, EEL in the present MD step in eV units, cumulative EEL till the present MD time in eV units and the kinetic energy and temperature of the atoms in the <code>eel_groupID</code>. |
=== Summary === | === Summary === | ||
{| class="wikitable" | {| class="wikitable" | ||
| − | |+ Summary for <code> | + | |+ Summary for <code>eel_freq_out</code> keyword |
! style="text-align:left;"| Required/optional | ! style="text-align:left;"| Required/optional | ||
! style="text-align:left;"| Type | ! style="text-align:left;"| Type | ||
| Line 14: | Line 14: | ||
| Optional | | Optional | ||
| Integer | | Integer | ||
| − | | Positive integer | + | | Positive integer |
| 1 | | 1 | ||
| <code>[[electronic_stopping]]</code>, <code>[[eel_cut]]</code>, <code>[[estop_filename]]</code> | | <code>[[electronic_stopping]]</code>, <code>[[eel_cut]]</code>, <code>[[estop_filename]]</code> | ||
| If EEL at every step is required use 1, otherwise use larger interval if cumulative EEL is sufficient. | | If EEL at every step is required use 1, otherwise use larger interval if cumulative EEL is sufficient. | ||
|} | |} | ||
Latest revision as of 14:35, 6 November 2023
eel_freq_out sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. First line in the output will have names of columns and in the following lines there will be five columns of data: time in fs units, EEL in the present MD step in eV units, cumulative EEL till the present MD time in eV units and the kinetic energy and temperature of the atoms in the eel_groupID.
Summary
| Required/optional | Type | Accepted values | Default | See also | Remarks |
|---|---|---|---|---|---|
| Optional | Integer | Positive integer | 1 | electronic_stopping, eel_cut, estop_filename
|
If EEL at every step is required use 1, otherwise use larger interval if cumulative EEL is sufficient. |
